N-[4-(bromomethyl)oxan-4-yl]-4-nitro-1H-pyrrole-2-carboxamide

C11H14BrN3O4 — CID 106301043

IUPACN-[4-(bromomethyl)oxan-4-yl]-4-nitro-1H-pyrrole-2-carboxamide
SMILESO=C(NC1(CBr)CCOCC1)c1cc([N+](=O)[O-])c[nH]1
InChIInChI=1S/C11H14BrN3O4/c12-7-11(1-3-19-4-2-11)14-10(16)9-5-8(6-13-9)15(17)18/h5-6,13H,1-4,7H2,(H,14,16)
InChIKeyKIAGNQOKENZZLR-UHFFFAOYSA-N
MW332.15 g/mol
LogP1.60
Rot. Bonds4

About N-[4-(bromomethyl)oxan-4-yl]-4-nitro-1H-pyrrole-2-carboxamide

N-[4-(bromomethyl)oxan-4-yl]-4-nitro-1H-pyrrole-2-carboxamide (PubChem CID 106301043) has the molecular formula C11H14BrN3O4 and a molecular weight of 332.15 g/mol. Its IUPAC name is N-[4-(bromomethyl)oxan-4-yl]-4-nitro-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[4-(bromomethyl)oxan-4-yl]-4-nitro-1H-pyrrole-2-carboxamide
PubChem CID106301043
Molecular FormulaC11H14BrN3O4
Molecular Weight332.15 g/mol
Exact Mass331.02
IUPAC NameN-[4-(bromomethyl)oxan-4-yl]-4-nitro-1H-pyrrole-2-carboxamide
SMILESO=C(NC1(CBr)CCOCC1)c1cc([N+](=O)[O-])c[nH]1
InChIInChI=1S/C11H14BrN3O4/c12-7-11(1-3-19-4-2-11)14-10(16)9-5-8(6-13-9)15(17)18/h5-6,13H,1-4,7H2,(H,14,16)
InChIKeyKIAGNQOKENZZLR-UHFFFAOYSA-N
XLogP1.60
TPSA97.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.15
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-(bromomethyl)oxan-4-yl]-3-hydroxybenzamide
CID 106304718
N-[4-(bromomethyl)oxan-4-yl]-6-oxo-1H-pyridazine-3-carboxamide
CID 106304730
4-bromo-N-[4-(bromomethyl)oxan-4-yl]-3-hydroxybenzamide
CID 114171064
1-[[(4-nitro-1H-pyrrole-2-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 115445101
N-[1-(bromomethyl)cyclohexyl]-4-nitrobenzamide
CID 114314124
2-[4-[(3-nitrobenzoyl)amino]oxan-4-yl]acetic acid
CID 119214767
3-chloro-N-[4-(hydroxymethyl)oxan-4-yl]-5-nitrobenzamide
CID 104630621
N-[4-(bromomethyl)oxan-4-yl]-4-chlorobenzamide
CID 106300976
2-[4-[(3-methyl-5-nitrobenzoyl)amino]oxan-4-yl]acetic acid
CID 120686766
N-[4-(bromomethyl)oxan-4-yl]-5-fluoro-2-hydroxybenzamide
CID 114170584
N-[4-(bromomethyl)oxan-4-yl]-2-hydroxy-4-methylbenzamide
CID 106304683
N-[4-(bromomethyl)oxan-4-yl]-4-tert-butylbenzamide
CID 106301059

Frequently Asked Questions

What is the IUPAC name of N-[4-(bromomethyl)oxan-4-yl]-4-nitro-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[4-(bromomethyl)oxan-4-yl]-4-nitro-1H-pyrrole-2-carboxamide (CID 106301043) is N-[4-(bromomethyl)oxan-4-yl]-4-nitro-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[4-(bromomethyl)oxan-4-yl]-4-nitro-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[4-(bromomethyl)oxan-4-yl]-4-nitro-1H-pyrrole-2-carboxamide is O=C(NC1(CBr)CCOCC1)c1cc([N+](=O)[O-])c[nH]1.
What is the InChIKey of N-[4-(bromomethyl)oxan-4-yl]-4-nitro-1H-pyrrole-2-carboxamide?
The InChIKey is KIAGNQOKENZZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3O4/c12-7-11(1-3-19-4-2-11)14-10(16)9-5-8(6-13-9)15(17)18/h5-6,13H,1-4,7H2,(H,14,16).
What are the key properties of N-[4-(bromomethyl)oxan-4-yl]-4-nitro-1H-pyrrole-2-carboxamide?
N-[4-(bromomethyl)oxan-4-yl]-4-nitro-1H-pyrrole-2-carboxamide has a molecular weight of 332.15 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(bromomethyl)oxan-4-yl]-4-nitro-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 106301043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).